Abstract
Quantum chemical calculations based on DFT method were performed on three quinoxalines compounds namely ethyl 2-(4-(2-ethoxy-2-oxoethyl)-2-p-tolylquinoxalin-1(4H)-yl)acetate (Q1), 1-[4-acetyl-2-(4-chlorophenyl)quinoxalin-1(4H)-yl]acetone (Q2) and 2-(4-methylphenyl)-1,4-dihydroquinoxaline (Q3), used as corrosion inhibitors for copper in nitric acid media to determine the relationship between the molecular structure of quinoxalines and inhibition efficiency. Quantum chemical parameters such as the highest occupied molecular orbital energy (EHOMO), the lowest unoccupied molecular orbital energy (ELUMO), energy gap (ΔE), dipole moment (μ), electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), ionization potential (I), the fraction of electrons transferred (ΔN), and the total energy (TE), were calculated. The theoretically obtained results were found to be consistent with the experimental data reported.